OpenMS
MultiplexDeltaMasses.h
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31 // $Maintainer: Lars Nilse $
32 // $Authors: Lars Nilse $
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34 
35 #pragma once
36 
39 
40 #include <vector>
41 #include <set>
42 #include <algorithm>
43 #include <iostream>
44 
45 namespace OpenMS
46 {
62  class OPENMS_DLLAPI MultiplexDeltaMasses
63  {
64  public:
65 
72  typedef std::multiset<String> LabelSet;
73 
77  struct OPENMS_DLLAPI DeltaMass
78  {
79  double delta_mass;
81 
82  DeltaMass(double dm, LabelSet ls);
83 
84  // delta mass with a label set containing a single label
85  DeltaMass(double dm, const String& l);
86  };
87 
92 
96  MultiplexDeltaMasses(const std::vector<DeltaMass>& dm);
97 
101  std::vector<DeltaMass>& getDeltaMasses();
102 
106  const std::vector<DeltaMass>& getDeltaMasses() const;
107 
111  static String labelSetToString(const LabelSet& ls);
112 
113  private:
114 
119  std::vector<DeltaMass> delta_masses_;
120 
121  };
122 
124 
125 }
126 
127 
data structure for mass shift pattern
Definition: MultiplexDeltaMasses.h:63
std::multiset< String > LabelSet
set of labels associated with a mass shift
Definition: MultiplexDeltaMasses.h:72
MultiplexDeltaMasses(const std::vector< DeltaMass > &dm)
constructor
std::vector< DeltaMass > & getDeltaMasses()
returns delta masses
static String labelSetToString(const LabelSet &ls)
converts a label set to a string
const std::vector< DeltaMass > & getDeltaMasses() const
returns delta masses
std::vector< DeltaMass > delta_masses_
mass shifts between peptides (including zero mass shift for first peptide)
Definition: MultiplexDeltaMasses.h:119
A more convenient string class.
Definition: String.h:60
Main OpenMS namespace.
Definition: FeatureDeconvolution.h:48
bool operator<(const MultiplexDeltaMasses &dm1, const MultiplexDeltaMasses &dm2)
mass shift with corresponding label set
Definition: MultiplexDeltaMasses.h:78
LabelSet label_set
Definition: MultiplexDeltaMasses.h:80
DeltaMass(double dm, const String &l)
double delta_mass
Definition: MultiplexDeltaMasses.h:79